Fig. 4 | Scientific Reports

Fig. 4

From: Expanded Heisenberg Hamiltonians from a Mn/Bi DFT+U study on hexagonal antiferromagnet CaMn2Bi2: excitations and strain-controlled magnetic anisotropy switching

Fig. 4

Energy difference between the magnetic excitations in the 2x2x1 supercell and the ground state AFM-1 configuration. The black marks show the energy difference obtained directly by subtracting the DFT total energies. The values in green are calculated using the H\(_{\text {ex}}\) model described in Eq. 1. The energy differences in blue color are obtained by fitting with the nearest magnetic excitation (H\(_{\text {ex-nn}}\)). The values in red are calculated using the H\(_{\text {M}}\) model, which depends on the magnetization of the cell (Eq. 5) required to describe properly the magnetic excitations.

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